2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid

C24H27N3O6 — CID 71744487

IUPAC2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
SMILESC[C@H]1COc2cccc(c2)-c2cccc(c2)C(=O)N(C)[C@H](C(=O)NCC(=O)O)CCC(=O)N1
InChIInChI=1S/C24H27N3O6/c1-15-14-33-19-8-4-6-17(12-19)16-5-3-7-18(11-16)24(32)27(2)20(9-10-21(28)26-15)23(31)25-13-22(29)30/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t15-,20-/m0/s1
InChIKeyNGJQGYKZTAPNGI-YWZLYKJASA-N
MW453.50 g/mol
LogP1.67
Rot. Bonds3

About 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid

2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid (PubChem CID 71744487) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
PubChem CID71744487
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
SMILESC[C@H]1COc2cccc(c2)-c2cccc(c2)C(=O)N(C)[C@H](C(=O)NCC(=O)O)CCC(=O)N1
InChIInChI=1S/C24H27N3O6/c1-15-14-33-19-8-4-6-17(12-19)16-5-3-7-18(11-16)24(32)27(2)20(9-10-21(28)26-15)23(31)25-13-22(29)30/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t15-,20-/m0/s1
InChIKeyNGJQGYKZTAPNGI-YWZLYKJASA-N
XLogP1.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid (CID 71744487) is 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid is C[C@H]1COc2cccc(c2)-c2cccc(c2)C(=O)N(C)[C@H](C(=O)NCC(=O)O)CCC(=O)N1.
What is the InChIKey of 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid?
The InChIKey is NGJQGYKZTAPNGI-YWZLYKJASA-N. The full InChI is InChI=1S/C24H27N3O6/c1-15-14-33-19-8-4-6-17(12-19)16-5-3-7-18(11-16)24(32)27(2)20(9-10-21(28)26-15)23(31)25-13-22(29)30/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t15-,20-/m0/s1.
What are the key properties of 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid?
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid has a molecular weight of 453.50 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid is sourced from PubChem (CID 71744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).